2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(3-fluorophenyl)methyl]propanamide

C23H22FN5O2 — CID 53090932

IUPAC2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(3-fluorophenyl)methyl]propanamide
SMILESCc1nn(C(C)C(=O)NCc2cccc(F)c2)c(=O)c2c(C)n(-c3ccccc3)nc12
InChIInChI=1S/C23H22FN5O2/c1-14-21-20(15(2)28(27-21)19-10-5-4-6-11-19)23(31)29(26-14)16(3)22(30)25-13-17-8-7-9-18(24)12-17/h4-12,16H,13H2,1-3H3,(H,25,30)
InChIKeyVUUJZKAOBHGGIH-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.22
Rot. Bonds5

About 2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(3-fluorophenyl)methyl]propanamide

2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(3-fluorophenyl)methyl]propanamide (PubChem CID 53090932) has the molecular formula C23H22FN5O2 and a molecular weight of 419.46 g/mol. Its IUPAC name is 2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(3-fluorophenyl)methyl]propanamide.

Molecular Properties

Compound Name2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(3-fluorophenyl)methyl]propanamide
PubChem CID53090932
Molecular FormulaC23H22FN5O2
Molecular Weight419.46 g/mol
Exact Mass419.18
IUPAC Name2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(3-fluorophenyl)methyl]propanamide
SMILESCc1nn(C(C)C(=O)NCc2cccc(F)c2)c(=O)c2c(C)n(-c3ccccc3)nc12
InChIInChI=1S/C23H22FN5O2/c1-14-21-20(15(2)28(27-21)19-10-5-4-6-11-19)23(31)29(26-14)16(3)22(30)25-13-17-8-7-9-18(24)12-17/h4-12,16H,13H2,1-3H3,(H,25,30)
InChIKeyVUUJZKAOBHGGIH-UHFFFAOYSA-N
XLogP3.22
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(3-methoxyphenyl)methyl]propanamide
CID 95075170
N-benzyl-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide
CID 20919669
(2S)-N-[(3-bromophenyl)methyl]-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide
CID 92691426
(2S)-N-[3-[benzyl(methyl)amino]propyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)propanamide
CID 95075190
N-benzyl-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
CID 53090797
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
CID 95075096
(2S)-N-(1-benzylpiperidin-4-yl)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)propanamide
CID 95075172
2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-(3-morpholin-4-ylpropyl)propanamide
CID 53090890
2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 95074941
(2S)-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(3-phenylpropyl)propanamide
CID 92875034
2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)-N-(3-phenylpropyl)propanamide
CID 46350209
(2S)-N-[(4-butoxyphenyl)methyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
CID 95075119

Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(3-fluorophenyl)methyl]propanamide?
The IUPAC name of 2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(3-fluorophenyl)methyl]propanamide (CID 53090932) is 2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(3-fluorophenyl)methyl]propanamide.
What is the SMILES notation for 2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(3-fluorophenyl)methyl]propanamide?
The canonical SMILES for 2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(3-fluorophenyl)methyl]propanamide is Cc1nn(C(C)C(=O)NCc2cccc(F)c2)c(=O)c2c(C)n(-c3ccccc3)nc12.
What is the InChIKey of 2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(3-fluorophenyl)methyl]propanamide?
The InChIKey is VUUJZKAOBHGGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O2/c1-14-21-20(15(2)28(27-21)19-10-5-4-6-11-19)23(31)29(26-14)16(3)22(30)25-13-17-8-7-9-18(24)12-17/h4-12,16H,13H2,1-3H3,(H,25,30).
What are the key properties of 2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(3-fluorophenyl)methyl]propanamide?
2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(3-fluorophenyl)methyl]propanamide has a molecular weight of 419.46 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(3-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 53090932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).